MMsINC Database Search


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MMsINC code: MMs02401779

Type: Neutral
Formula: C₂₆H₃₂O₆

SMILES:

O(CC(OCC)=O)c1ccc(cc1)/C(=C(/CC)\c1ccc(OCC(OCC)=O)cc1)/CC

InChI:

InChI=1/C26H32O6/c1-5-23(19-9-13-21(14-10-19)31-17-25(27)29-7-3)24(6-2)20-11-15-22(16-12-20)32-18-26(28)30-8-4/h9-16H,5-8,17-18H2,1-4H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.557 kcal/mol

Physical Properties
Molecular Weight: 440.536 g/mol	logS: -7.52182	SlogP: 5.3012	Reactive groups: 1

Topological Properties
Globularity: 0.0392323	Sterimol/B1: 2.07171	Sterimol/B2: 2.37183	Sterimol/B3: 7.12816
Sterimol/B4: 7.41054	Sterimol/L: 26.9998

Surface and Volume Properties
Accessible surface: 808.392	Positive charged surface: 548.891	Negative charged surface: 259.501	Volume: 447.5
Hydrophobic surface: 617.866	Hydrophilic surface: 190.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.